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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -233.966169 |
| Energy at 298.15K | -233.977194 |
| HF Energy | -233.036872 |
| Nuclear repulsion energy | 233.665736 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3278 | 3054 | 18.18 | |||
| 2 | A | 3213 | 2993 | 24.73 | |||
| 3 | A | 3200 | 2981 | 46.14 | |||
| 4 | A | 3177 | 2960 | 21.10 | |||
| 5 | A | 3167 | 2950 | 39.12 | |||
| 6 | A | 3157 | 2941 | 34.68 | |||
| 7 | A | 3140 | 2925 | 19.22 | |||
| 8 | A | 3112 | 2899 | 42.60 | |||
| 9 | A | 3109 | 2896 | 48.46 | |||
| 10 | A | 3102 | 2889 | 36.57 | |||
| 11 | A | 1771 | 1650 | 1.96 | |||
| 12 | A | 1566 | 1459 | 0.74 | |||
| 13 | A | 1548 | 1442 | 5.63 | |||
| 14 | A | 1547 | 1441 | 2.12 | |||
| 15 | A | 1539 | 1433 | 1.45 | |||
| 16 | A | 1531 | 1426 | 7.81 | |||
| 17 | A | 1471 | 1371 | 2.06 | |||
| 18 | A | 1411 | 1314 | 1.51 | |||
| 19 | A | 1384 | 1289 | 0.90 | |||
| 20 | A | 1377 | 1283 | 2.23 | |||
| 21 | A | 1325 | 1234 | 0.80 | |||
| 22 | A | 1287 | 1199 | 0.96 | |||
| 23 | A | 1267 | 1180 | 1.79 | |||
| 24 | A | 1210 | 1128 | 0.66 | |||
| 25 | A | 1180 | 1100 | 1.41 | |||
| 26 | A | 1124 | 1047 | 3.35 | |||
| 27 | A | 1076 | 1002 | 1.71 | |||
| 28 | A | 1059 | 987 | 3.38 | |||
| 29 | A | 1049 | 977 | 3.77 | |||
| 30 | A | 970 | 904 | 2.32 | |||
| 31 | A | 947 | 882 | 0.63 | |||
| 32 | A | 929 | 866 | 0.55 | |||
| 33 | A | 902 | 840 | 0.43 | |||
| 34 | A | 852 | 794 | 3.31 | |||
| 35 | A | 821 | 765 | 18.09 | |||
| 36 | A | 663 | 617 | 1.08 | |||
| 37 | A | 589 | 548 | 0.02 | |||
| 38 | A | 441 | 411 | 4.26 | |||
| 39 | A | 324 | 302 | 0.42 | |||
| 40 | A | 248 | 231 | 2.80 | |||
| 41 | A | 175 | 163 | 0.64 | |||
| 42 | A | 158 | 147 | 0.06 |
| A | B | C |
|---|---|---|
| 0.23313 | 0.10133 | 0.07524 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.756 | 0.075 | -0.003 |
| H2 | -0.327 | 2.180 | -0.072 |
| C3 | 0.031 | 1.160 | -0.024 |
| H4 | -2.647 | -0.447 | 0.857 |
| H5 | -2.602 | -0.549 | -0.895 |
| H6 | -2.675 | 1.033 | -0.109 |
| C7 | -2.253 | 0.032 | -0.040 |
| H8 | -0.028 | -1.595 | 1.144 |
| H9 | -0.261 | -1.972 | -0.552 |
| C10 | 0.068 | -1.189 | 0.132 |
| H11 | 1.739 | -0.900 | -1.214 |
| H12 | 2.252 | -1.233 | 0.432 |
| C13 | 1.507 | -0.713 | -0.166 |
| H14 | 1.874 | 1.057 | 1.087 |
| H15 | 2.117 | 1.354 | -0.623 |
| C16 | 1.496 | 0.813 | 0.091 |
| C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.1486 | 1.3398 | 2.1424 | 2.1434 | 2.1473 | 1.4979 | 2.1524 | 2.1769 | 1.5153 | 2.9395 | 3.3091 | 2.4014 | 3.0114 | 3.2047 | 2.3714 | H2 | 2.1486 | 1.0816 | 3.6258 | 3.6461 | 2.6130 | 2.8842 | 3.9767 | 4.1800 | 3.3981 | 3.8801 | 4.3078 | 3.4262 | 2.7296 | 2.6378 | 2.2847 | C3 | 1.3398 | 1.0816 | 3.2450 | 3.2569 | 2.7097 | 2.5465 | 2.9927 | 3.1898 | 2.3547 | 2.9286 | 3.2974 | 2.3889 | 2.1553 | 2.1790 | 1.5106 | H4 | 2.1424 | 3.6258 | 3.2450 | 1.7550 | 1.7671 | 1.0910 | 2.8740 | 3.1628 | 2.9068 | 4.8713 | 4.9805 | 4.2863 | 4.7710 | 5.3038 | 4.3980 | H5 | 2.1434 | 3.6461 | 3.2569 | 1.7550 | 1.7675 | 1.0907 | 3.4460 | 2.7607 | 2.9317 | 4.3665 | 5.0788 | 4.1761 | 5.1521 | 5.0949 | 4.4295 | H6 | 2.1473 | 2.6130 | 2.7097 | 1.7671 | 1.7675 | 1.0880 | 3.9341 | 3.8795 | 3.5383 | 4.9433 | 5.4502 | 4.5317 | 4.7038 | 4.8297 | 4.1816 | C7 | 1.4979 | 2.8842 | 2.5465 | 1.0910 | 1.0907 | 1.0880 | 2.9996 | 2.8713 | 2.6283 | 4.2634 | 4.7031 | 3.8345 | 4.3992 | 4.6017 | 3.8314 | H8 | 2.1524 | 3.9767 | 2.9927 | 2.8740 | 3.4460 | 3.9341 | 2.9996 | 1.7532 | 1.0940 | 3.0270 | 2.4160 | 2.2019 | 3.2644 | 4.0518 | 3.0377 | H9 | 2.1769 | 4.1800 | 3.1898 | 3.1628 | 2.7607 | 3.8795 | 2.8713 | 1.7532 | 1.0911 | 2.3639 | 2.7990 | 2.2049 | 4.0531 | 4.0894 | 3.3555 | C10 | 1.5153 | 3.3981 | 2.3547 | 2.9068 | 2.9317 | 3.5383 | 2.6283 | 1.0940 | 1.0911 | 2.1648 | 2.2050 | 1.5444 | 3.0365 | 3.3518 | 2.4594 | H11 | 2.9395 | 3.8801 | 2.9286 | 4.8713 | 4.3665 | 4.9433 | 4.2634 | 3.0270 | 2.3639 | 2.1648 | 1.7563 | 1.0897 | 3.0240 | 2.3604 | 2.1669 | H12 | 3.3091 | 4.3078 | 3.2974 | 4.9805 | 5.0788 | 5.4502 | 4.7031 | 2.4160 | 2.7990 | 2.2050 | 1.7563 | 1.0883 | 2.4122 | 2.7976 | 2.2078 | C13 | 2.4014 | 3.4262 | 2.3889 | 4.2863 | 4.1761 | 4.5317 | 3.8345 | 2.2019 | 2.2049 | 1.5444 | 1.0897 | 1.0883 | 2.1997 | 2.2030 | 1.5472 | H14 | 3.0114 | 2.7296 | 2.1553 | 4.7710 | 5.1521 | 4.7038 | 4.3992 | 3.2644 | 4.0531 | 3.0365 | 3.0240 | 2.4122 | 2.1997 | 1.7530 | 1.0931 | H15 | 3.2047 | 2.6378 | 2.1790 | 5.3038 | 5.0949 | 4.8297 | 4.6017 | 4.0518 | 4.0894 | 3.3518 | 2.3604 | 2.7976 | 2.2030 | 1.7530 | 1.0901 | C16 | 2.3714 | 2.2847 | 1.5106 | 4.3980 | 4.4295 | 4.1816 | 3.8314 | 3.0377 | 3.3555 | 2.4594 | 2.1669 | 2.2078 | 1.5472 | 1.0931 | 1.0901 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C3 | H2 | 124.730 | C1 | C3 | C16 | 112.461 | |
| C1 | C7 | H4 | 110.702 | C1 | C7 | H5 | 110.803 | |
| C1 | C7 | H6 | 111.283 | C1 | C10 | H8 | 110.108 | |
| C1 | C10 | H9 | 112.252 | C1 | C10 | C13 | 103.410 | |
| H2 | C3 | C16 | 122.753 | C3 | C1 | C7 | 127.537 | |
| C3 | C1 | C10 | 110.973 | C3 | C16 | C13 | 102.745 | |
| C3 | C16 | H14 | 110.718 | C3 | C16 | H15 | 112.830 | |
| H4 | C7 | H5 | 107.101 | H4 | C7 | H6 | 108.377 | |
| H5 | C7 | H6 | 108.434 | C7 | C1 | C10 | 121.439 | |
| H8 | C10 | H9 | 106.712 | H8 | C10 | C13 | 112.013 | |
| H9 | C10 | C13 | 112.435 | C10 | C13 | H11 | 109.329 | |
| C10 | C13 | H12 | 112.620 | C10 | C13 | C16 | 105.410 | |
| H11 | C13 | H12 | 107.495 | H11 | C13 | C16 | 109.296 | |
| H12 | C13 | C16 | 112.643 | C13 | C16 | H14 | 111.686 | |
| C13 | C16 | H15 | 112.137 | H14 | C16 | H15 | 106.820 |